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	hartrees
Energy at 0K	-207.466103
Energy at 298.15K	-207.469435
HF Energy	-206.799813
Nuclear repulsion energy	101.246637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3843	43.71
2	A	3144	3144	3.61
3	A	3066	3066	21.01
4	A	2320	2320	2.07
5	A	1490	1490	2.00
6	A	1426	1426	48.78
7	A	1375	1375	2.89
8	A	1229	1229	15.29
9	A	1100	1100	94.13
10	A	992	992	17.87
11	A	903	903	17.57
12	A	572	572	1.49
13	A	372	372	44.98
14	A	298	298	91.54
15	A	211	211	11.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.579	0.594	0.038
C2	0.831	0.111	-0.006
O3	-1.522	-0.455	-0.111
H4	-0.722	1.155	0.978
H5	-0.741	1.283	-0.803
H6	-1.414	-1.074	0.621
N7	1.935	-0.278	-0.015

	C1	C2	O3	H4	H5	H6	N7
C1		1.4915	1.4187	1.1041	1.0995	1.9539	2.6613
C2	1.4915		2.4232	2.1146	2.1169	2.6148	1.1700
O3	1.4187	2.4232		2.1028	2.0275	0.9649	3.4630
H4	1.1041	2.1146	2.1028		1.7856	2.3615	3.1779
H5	1.0995	2.1169	2.0275	1.7856		2.8348	3.1965
H6	1.9539	2.6148	0.9649	2.3615	2.8348		3.4999
N7	2.6613	1.1700	3.4630	3.1779	3.1965	3.4999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N7	178.646	C1	O3	H6	108.619
C2	C1	O3	112.723	C2	C1	H4	108.187
C2	C1	H5	108.638	O3	C1	H4	112.329
O3	C1	H5	106.560	H4	C1	H5	108.255

All results from a given calculation for HOCH₂CN (cyanomethanol)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HOCH2CN (cyanomethanol)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (Cs)

Conformer 2 (C1)

All results from a given calculation for HOCH₂CN (cyanomethanol)